2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid

C11H18O4S — CID 54500070

IUPAC2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
SMILESC=C(CCSCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O4S/c1-8(10(13)14)5-6-16-7-9(12)15-11(2,3)4/h1,5-7H2,2-4H3,(H,13,14)
InChIKeyYBUIMJUFGJBQMB-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.09
Rot. Bonds6

About 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid

2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 54500070) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID54500070
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
SMILESC=C(CCSCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H18O4S/c1-8(10(13)14)5-6-16-7-9(12)15-11(2,3)4/h1,5-7H2,2-4H3,(H,13,14)
InChIKeyYBUIMJUFGJBQMB-UHFFFAOYSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 123830469
tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate
CID 116688029
trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide
CID 116687725
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
tert-butyl 2-[2-(4-aminopyrazol-1-yl)ethylsulfanyl]acetate
CID 116686914
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
tert-butyl 2-butanoylsulfanylacetate
CID 545929
tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
CID 116687437
ditert-butyl pentanedioate
CID 3016405
tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
CID 116687313
tert-butyl 2-[3-(5-amino-2-oxo-1-pyridinyl)propylsulfanyl]acetate
CID 116686832

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid (CID 54500070) is 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid is C=C(CCSCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is YBUIMJUFGJBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-8(10(13)14)5-6-16-7-9(12)15-11(2,3)4/h1,5-7H2,2-4H3,(H,13,14).
What are the key properties of 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid?
2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 246.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 54500070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).